Crystallography Open Database

Information card for entry 4102262

Preview

Coordinates	4102262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O4
Calculated formula	C20 H20 O4
SMILES	O(c1ccc(cc1)/C=C/[C@H](C)C(=O)c1ccc(cc1)C(=O)OC)C
Title of publication	Enantioselective Alkenylation via Nickel-Catalyzed Cross-Coupling with Organozirconium Reagents
Authors of publication	Sha Lou; Gregory C. Fu
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5010 - 5011
a	6.0138 ± 0.0001 Å
b	23.3983 ± 0.0004 Å
c	17.9273 ± 0.0003 Å
α	90°
β	93.199 ± 0.001°
γ	90°
Cell volume	2518.67 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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